(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H20N2O8 — CID 22849187

IUPAC(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H20N2O8/c18-9(5-7-6-19-10-4-2-1-3-8(7)10)16(25)27-17-13(22)11(20)12(21)14(26-17)15(23)24/h1-4,6,9,11-14,17,19-22H,5,18H2,(H,23,24)/t9-,11-,12-,13+,14-,17?/m0/s1
InChIKeyHWHQIQALIJPKJF-KRJAVYOMSA-N
MW380.35 g/mol
LogP-1.53
Rot. Bonds5

About (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 22849187) has the molecular formula C17H20N2O8 and a molecular weight of 380.35 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID22849187
Molecular FormulaC17H20N2O8
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H20N2O8/c18-9(5-7-6-19-10-4-2-1-3-8(7)10)16(25)27-17-13(22)11(20)12(21)14(26-17)15(23)24/h1-4,6,9,11-14,17,19-22H,5,18H2,(H,23,24)/t9-,11-,12-,13+,14-,17?/m0/s1
InChIKeyHWHQIQALIJPKJF-KRJAVYOMSA-N
XLogP-1.53
TPSA175.33 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 22849187) is (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HWHQIQALIJPKJF-KRJAVYOMSA-N. The full InChI is InChI=1S/C17H20N2O8/c18-9(5-7-6-19-10-4-2-1-3-8(7)10)16(25)27-17-13(22)11(20)12(21)14(26-17)15(23)24/h1-4,6,9,11-14,17,19-22H,5,18H2,(H,23,24)/t9-,11-,12-,13+,14-,17?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of -1.53, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 22849187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).